(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate

C16H19Cl2NO4 — CID 10247919

IUPAC(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate
SMILESCC(=O)NC(C)(C)C(=O)C(Cl)(Cl)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H19Cl2NO4/c1-10(20)19-15(3,4)14(22)16(17,18)13(23-11(2)21)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,19,20)
InChIKeyWIRFAORNXCGNCC-UHFFFAOYSA-N
MW360.24 g/mol
LogP2.95
Rot. Bonds6

About (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate

(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate (PubChem CID 10247919) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate.

Molecular Properties

Compound Name(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate
PubChem CID10247919
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate
SMILESCC(=O)NC(C)(C)C(=O)C(Cl)(Cl)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C16H19Cl2NO4/c1-10(20)19-15(3,4)14(22)16(17,18)13(23-11(2)21)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,19,20)
InChIKeyWIRFAORNXCGNCC-UHFFFAOYSA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 40521530
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate
CID 2795274
(2,2-difluoro-3-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl) acetate
CID 86073329
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
benzhydryl acetate;hydrazine
CID 122610283
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate?
The IUPAC name of (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate (CID 10247919) is (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate.
What is the SMILES notation for (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate?
The canonical SMILES for (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate is CC(=O)NC(C)(C)C(=O)C(Cl)(Cl)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate?
The InChIKey is WIRFAORNXCGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c1-10(20)19-15(3,4)14(22)16(17,18)13(23-11(2)21)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,19,20).
What are the key properties of (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate?
(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate has a molecular weight of 360.24 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate is sourced from PubChem (CID 10247919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).